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methyl 2-[3-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate

ChemBase ID: 420109
Molecular Formular: C24H27ClN2O4
Molecular Mass: 442.93518
Monoisotopic Mass: 442.16593503
SMILES and InChIs

SMILES:
C(=O)(N1CC(CCC(=O)NCc2c(Cl)cccc2)CCC1)c1c(C(=O)OC)cccc1
Canonical SMILES:
COC(=O)c1ccccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccccc1Cl
InChI:
InChI=1S/C24H27ClN2O4/c1-31-24(30)20-10-4-3-9-19(20)23(29)27-14-6-7-17(16-27)12-13-22(28)26-15-18-8-2-5-11-21(18)25/h2-5,8-11,17H,6-7,12-16H2,1H3,(H,26,28)
InChIKey:
JCMOSGSQIKDAEP-UHFFFAOYSA-N

Cite this record

CBID:420109 http://www.chembase.cn/molecule-420109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[3-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate
IUPAC Traditional name
methyl 2-[3-(2-{[(2-chlorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate
Synonyms
methyl 2-[(3-{3-[(2-chlorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]benzoate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.588149  H Acceptors
H Donor LogD (pH = 5.5) 3.804201 
LogD (pH = 7.4) 3.804201  Log P 3.804201 
Molar Refractivity 120.5724 cm3 Polarizability 46.117424 Å3
Polar Surface Area 75.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.4  LOG S -5.95 
Polar Surface Area 75.71 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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